4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C20H17FN4O3S — CID 171140457

IUPAC4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-24(2)29(27,28)16-9-5-14(6-10-16)18-11-19(26)25-20(23-18)17(12-22-25)13-3-7-15(21)8-4-13/h3-12,22H,1-2H3
InChIKeyBQCYFUIXJFNZQR-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.75
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 171140457) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID171140457
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-24(2)29(27,28)16-9-5-14(6-10-16)18-11-19(26)25-20(23-18)17(12-22-25)13-3-7-15(21)8-4-13/h3-12,22H,1-2H3
InChIKeyBQCYFUIXJFNZQR-UHFFFAOYSA-N
XLogP2.75
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 10620815
6-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183899
6-[(3-fluorobenzyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183901
7-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184075
7-{[4-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052555
7-[(3,4-dimethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052557
7-[(4-propylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052562
4-{[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]sulfonyl}benzonitrile
CID 53183904
7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184076
7-[(2-ethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052560
ethyl 3-(2,4-difluorophenyl)-5-[4-(dipropylsulfamoyl)phenyl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 46216248
N-{5-[2-(2,3-Difluoro-phenyl)-ethyl]-7-hydroxy-pyrazolo[1,5-a]pyrimidine-2-carbonyl}-benzenesulfonamide
CID 66856527

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 171140457) is 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BQCYFUIXJFNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-24(2)29(27,28)16-9-5-14(6-10-16)18-11-19(26)25-20(23-18)17(12-22-25)13-3-7-15(21)8-4-13/h3-12,22H,1-2H3.
What are the key properties of 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 412.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 171140457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).